6KXX
 
 | | Human PPAR alpha ligand binding domain in complex with a synthetic agonist (compound A) | | Descriptor: | 1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid, PGC1alpha, Peroxisome proliferator-activated receptor alpha | | Authors: | Yoshida, T, Tachibana, K, Oki, H, Doi, M, Fukuda, S, Yuzuriha, T, Tabata, R, Ishimoto, K, Kawahara, K, Ohkubo, T, Miyachi, H, Doi, T. | | Deposit date: | 2019-09-14 | | Release date: | 2020-05-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Basis for PPAR alpha Activation by 1H-pyrazolo-[3,4-b]pyridine Derivatives.
Sci Rep, 10, 2020
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6KO7
 | | Crystal structure of the Ethidium bound RamR determined with XtaLAB Synergy | | Descriptor: | ETHIDIUM, Putative regulatory protein, SULFATE ION | | Authors: | Matsumoto, T, Nakashima, R, Yamano, A, Nishino, K. | | Deposit date: | 2019-08-08 | | Release date: | 2019-10-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of a structure determination method using a multidrug-resistance regulator protein as a framework.
Biochem.Biophys.Res.Commun., 518, 2019
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8DOK
 | | Cryo-EM structure of T/F100 SOSIP.664 HIV-1 Env trimer in complex with 8ANC195 and 10-1074 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chen, Y, Zhou, F, Huang, R, Tolbert, W, Pazgier, M. | | Deposit date: | 2022-07-13 | | Release date: | 2023-07-19 | | Last modified: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure-function analyses reveal key molecular determinants of HIV-1 CRF01_AE resistance to the entry inhibitor temsavir.
Nat Commun, 14, 2023
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6QZQ
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6KSV
 | | Crystal structure of SurE with D-Leu | | Descriptor: | Alpha/beta hydrolase, D-LEUCINE, S-(2-acetamidoethyl) (2R)-2-azanyl-4-methyl-pentanethioate, ... | | Authors: | Zhai, R, Mori, T, Abe, I. | | Deposit date: | 2019-08-26 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Heterochiral coupling in non-ribosomal peptide macrolactamization
Nat Catal, 2020
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6QMA
 | | Cryo-EM structure of calcium-bound nhTMEM16 lipid scramblase in nanodisc (intermediate state) | | Descriptor: | CALCIUM ION, Predicted protein | | Authors: | Kalienkova, V, Clerico Mosina, V, Bryner, L, Oostergetel, G.T, Dutzler, R, Paulino, C. | | Deposit date: | 2019-02-01 | | Release date: | 2019-03-06 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Stepwise activation mechanism of the scramblase nhTMEM16 revealed by cryo-EM.
Elife, 8, 2019
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4U8J
 | | Structure of Aspergillus fumigatus UDP-Galactopyranose mutase mutant Y104A | | Descriptor: | 1,2-ETHANEDIOL, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Qureshi, I.A, Chaudhary, R, Tanner, J.J. | | Deposit date: | 2014-08-03 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Contributions of Unique Active Site Residues of Eukaryotic UDP-Galactopyranose Mutases to Substrate Recognition and Active Site Dynamics.
Biochemistry, 53, 2014
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6KR6
 | | Crystal structure of Drosophila Piwi | | Descriptor: | MERCURY (II) ION, Protein piwi, ZINC ION, ... | | Authors: | Yamaguchi, S, Oe, A, Yamashita, K, Hirano, S, Mastumoto, N, Ishitani, R, Nishimasu, H, Nureki, O. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of Drosophila Piwi.
Nat Commun, 11, 2020
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6KSU
 | | Crystal structure of SurE | | Descriptor: | Alpha/beta hydrolase, MALONATE ION, SULFATE ION, ... | | Authors: | Zhai, R, Mori, T, Abe, I. | | Deposit date: | 2019-08-26 | | Release date: | 2020-06-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Heterochiral coupling in non-ribosomal peptide macrolactamization
Nat Catal, 2020
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6KSD
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6QLN
 | | Galectin-3C in complex with fluoroaryl triazole monothiogalactoside derivative 2 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-02-01 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
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6QLS
 | | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 6 | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-02-01 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.047 Å) | | Cite: | Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
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6QM6
 | | Cryo-EM structure of calcium-free nhTMEM16 lipid scramblase in DDM | | Descriptor: | Predicted protein | | Authors: | Kalienkova, V, Clerico Mosina, V, Bryner, L, Oostergetel, G.T, Dutzler, R, Paulino, C. | | Deposit date: | 2019-02-01 | | Release date: | 2019-03-06 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Stepwise activation mechanism of the scramblase nhTMEM16 revealed by cryo-EM.
Elife, 8, 2019
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6L9C
 | | Neutron structure of copper amine oxidase from Arthrobacter glibiformis at pD 7.4 | | Descriptor: | COPPER (II) ION, Phenylethylamine oxidase, SODIUM ION | | Authors: | Murakawa, T, Kurihara, K, Shoji, M, Shibazaki, C, Sunami, T, Tamada, T, Yano, N, Yamada, T, Kusaka, K, Suzuki, M, Shigeta, Y, Kuroki, R, Hayashi, H, Yano, Y, Tanizawa, K, Adachi, M, Okajima, T. | | Deposit date: | 2019-11-08 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-22 | | Method: | NEUTRON DIFFRACTION (1.14 Å), X-RAY DIFFRACTION | | Cite: | Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6QP6
 | | Cryo-EM structure of calcium-bound mTMEM16F lipid scramblase in digitonin | | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Anoctamin-6, CALCIUM ION | | Authors: | Alvadia, C, Lim, N.K, Clerico Mosina, V, Oostergetel, G.T, Dutzler, R, Paulino, C. | | Deposit date: | 2019-02-13 | | Release date: | 2019-03-06 | | Last modified: | 2019-04-03 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structures and functional characterization of the murine lipid scramblase TMEM16F.
Elife, 8, 2019
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6L15
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | | Descriptor: | 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | | Deposit date: | 2019-09-27 | | Release date: | 2020-05-27 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
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6QP2
 | | Crystal structure of the PLP-bound C-S lyase from Staphylococcus hominis | | Descriptor: | Aminotransferase, PYRIDOXAL-5'-PHOSPHATE, Polyhistidine tag | | Authors: | Herman, R, Rudden, M, Wilkinson, A.J, Hanai, S, Thomas, G.H. | | Deposit date: | 2019-02-13 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The molecular basis of thioalcohol production in human body odour.
Sci Rep, 10, 2020
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6KRH
 | | Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis | | Descriptor: | ADENOSINE MONOPHOSPHATE, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase A, ... | | Authors: | Ramachandran, R, Shukla, A, Afsar, M. | | Deposit date: | 2019-08-21 | | Release date: | 2020-08-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Salt bridges at the subdomain interfaces of the adenylation domain and active-site residues of Mycobacterium tuberculosis NAD + -dependent DNA ligase A (MtbLigA) are important for the initial steps of nick-sealing activity.
Acta Crystallogr D Struct Biol, 77, 2021
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6KSC
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6KO9
 | | Crystal structure of the Gefitinib Intermediate 1 bound RamR determined with XtaLAB Synergy | | Descriptor: | 4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol, Putative regulatory protein, SULFATE ION | | Authors: | Matsumoto, T, Nakashima, R, Yamano, A, Nishino, K. | | Deposit date: | 2019-08-08 | | Release date: | 2019-10-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Development of a structure determination method using a multidrug-resistance regulator protein as a framework.
Biochem.Biophys.Res.Commun., 518, 2019
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6LJJ
 | | Swine dUTPase in complex with alpha,beta-iminodUTP and magnesium ion | | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial isoform 1, ... | | Authors: | Liang, R, Peng, G.Q. | | Deposit date: | 2019-12-16 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development.
J.Biol.Chem., 296, 2020
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6KO8
 | | Crystal structure of the Cholic acid bound RamR determined with XtaLAB Synergy | | Descriptor: | CHOLIC ACID, Putative regulatory protein, SULFATE ION | | Authors: | Matsumoto, T, Nakashima, R, Yamano, A, Nishino, K. | | Deposit date: | 2019-08-08 | | Release date: | 2019-10-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Development of a structure determination method using a multidrug-resistance regulator protein as a framework.
Biochem.Biophys.Res.Commun., 518, 2019
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6KXY
 | | Human PPAR alpha ligand binding domain in complex with a synthetic agonist (compound B) | | Descriptor: | 6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid, PGC1alpha, Peroxisome proliferator-activated receptor alpha | | Authors: | Yoshida, T, Tachibana, K, Oki, H, Doi, M, Fukuda, S, Yuzuriha, T, Tabata, R, Ishimoto, K, Kawahara, K, Ohkubo, T, Miyachi, H, Doi, T. | | Deposit date: | 2019-09-14 | | Release date: | 2020-05-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for PPAR alpha Activation by 1H-pyrazolo-[3,4-b]pyridine Derivatives.
Sci Rep, 10, 2020
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6L12
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | | Descriptor: | 4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | | Deposit date: | 2019-09-27 | | Release date: | 2020-05-27 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
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6KYE
 | | The crystal structure of recombinant human adult hemoglobin | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Kihira, K, Funaki, R, Okamoto, W, Endo, C, Morita, Y, Komatsu, T. | | Deposit date: | 2019-09-18 | | Release date: | 2020-01-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Genetically engineered haemoglobin wrapped covalently with human serum albumins as an artificial O2carrier.
J Mater Chem B, 8, 2020
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